6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide

C20H20FN5O — CID 166034606

IUPAC6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CN3)CC(C#N)C2)c1F
InChIInChI=1S/C20H20FN5O/c1-26(2)19(27)16-15(23)4-3-13(17(16)21)12-5-14-18(24-9-12)25-10-20(14)6-11(7-20)8-22/h3-5,9,11H,6-7,10,23H2,1-2H3,(H,24,25)
InChIKeyLGUWPUDOPPNGDG-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.77
Rot. Bonds2

About 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide

6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166034606) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
PubChem CID166034606
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CN3)CC(C#N)C2)c1F
InChIInChI=1S/C20H20FN5O/c1-26(2)19(27)16-15(23)4-3-13(17(16)21)12-5-14-18(24-9-12)25-10-20(14)6-11(7-20)8-22/h3-5,9,11H,6-7,10,23H2,1-2H3,(H,24,25)
InChIKeyLGUWPUDOPPNGDG-UHFFFAOYSA-N
XLogP2.77
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide (CID 166034606) is 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CN3)CC(C#N)C2)c1F.
What is the InChIKey of 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is LGUWPUDOPPNGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-26(2)19(27)16-15(23)4-3-13(17(16)21)12-5-14-18(24-9-12)25-10-20(14)6-11(7-20)8-22/h3-5,9,11H,6-7,10,23H2,1-2H3,(H,24,25).
What are the key properties of 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 365.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3'-cyanospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 166034606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).